(1R,3S)-3-{[3-(2-fluorophenyl)propyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase ID: 733217
• Molecular Formular: C16H20FNO3
• Molecular Mass: 293.3333032
• Monoisotopic Mass: 293.14272173
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)O)CC1)NCCCc1c(F)cccc1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCCCc1ccccc1F
• InChI: InChI=1S/C16H20FNO3/c17-14-6-2-1-4-11(14)5-3-9-18-15(19)12-7-8-13(10-12)16(20)21/h1-2,4,6,12-13H,3,5,7-10H2,(H,18,19)(H,20,21)/t12-,13+/m0/s1
• InChIKey: VHIWTKMOMQUJMG-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-{[3-(2-fluorophenyl)propyl]carbamoyl}cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1R,3S)-3-{[3-(2-fluorophenyl)propyl]carbamoyl}cyclopentane-1-carboxylic acid
• Synonyms: (1R*,3S*)-3-({[3-(2-fluorophenyl)propyl]amino}carbonyl)cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.368564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.524808
• LogD (pH = 7.4): -0.22656555
• Log P: 2.6854708
• Molar Refractivity: 76.3887 cm^3
• Polarizability: 29.443655 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -2.88
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6